(3,4-dimethylcyclohexyl)-(thiolan-3-yl)methanamine

C13H25NS — CID 105154564

IUPAC(3,4-dimethylcyclohexyl)-(thiolan-3-yl)methanamine
SMILESCC1CCC(C(N)C2CCSC2)CC1C
InChIInChI=1S/C13H25NS/c1-9-3-4-11(7-10(9)2)13(14)12-5-6-15-8-12/h9-13H,3-8,14H2,1-2H3
InChIKeyWERUPBQCBDDWDG-UHFFFAOYSA-N
MW227.42 g/mol
LogP3.14
Rot. Bonds2

About (3,4-dimethylcyclohexyl)-(thiolan-3-yl)methanamine

(3,4-dimethylcyclohexyl)-(thiolan-3-yl)methanamine (PubChem CID 105154564) has the molecular formula C13H25NS and a molecular weight of 227.42 g/mol. Its IUPAC name is (3,4-dimethylcyclohexyl)-(thiolan-3-yl)methanamine.

Molecular Properties

Compound Name(3,4-dimethylcyclohexyl)-(thiolan-3-yl)methanamine
PubChem CID105154564
Molecular FormulaC13H25NS
Molecular Weight227.42 g/mol
Exact Mass227.17
IUPAC Name(3,4-dimethylcyclohexyl)-(thiolan-3-yl)methanamine
SMILESCC1CCC(C(N)C2CCSC2)CC1C
InChIInChI=1S/C13H25NS/c1-9-3-4-11(7-10(9)2)13(14)12-5-6-15-8-12/h9-13H,3-8,14H2,1-2H3
InChIKeyWERUPBQCBDDWDG-UHFFFAOYSA-N
XLogP3.14
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.42
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-methylcyclohexyl)-(thiolan-3-yl)methanamine
CID 105153829
(3,4-dimethylcyclohexyl)-(thiolan-3-yl)methanol
CID 105103138
oxan-4-yl(thiolan-3-yl)methanamine
CID 105147256
(3,4-dimethylcyclohexyl)-(2-methylcyclopentyl)methanamine
CID 107189199
4-[amino-(4-amino-3-methylcyclohexyl)methyl]-2-methylcyclohexan-1-amine
CID 141480966
(3,4-dimethylcyclohexyl)-(3-ethyl-1,4-dithian-2-yl)methanamine
CID 113299669
2-amino-1-(3,4-dimethylcyclohexyl)propan-1-ol
CID 164658390
3-amino-2,2-dimethyl-3-(thiolan-3-yl)propan-1-ol
CID 131162508
3-methyl-1-(thiolan-3-yl)butan-1-amine
CID 105083374
2-amino-2-(3,4-dimethylcyclohexyl)acetamide
CID 64990996
3-(3,4-dimethylcyclohexyl)butan-2-ol
CID 79424372
(3,4-dimethylcyclohexyl)-(5-methylfuran-3-yl)methanamine
CID 104989300

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylcyclohexyl)-(thiolan-3-yl)methanamine?
The IUPAC name of (3,4-dimethylcyclohexyl)-(thiolan-3-yl)methanamine (CID 105154564) is (3,4-dimethylcyclohexyl)-(thiolan-3-yl)methanamine.
What is the SMILES notation for (3,4-dimethylcyclohexyl)-(thiolan-3-yl)methanamine?
The canonical SMILES for (3,4-dimethylcyclohexyl)-(thiolan-3-yl)methanamine is CC1CCC(C(N)C2CCSC2)CC1C.
What is the InChIKey of (3,4-dimethylcyclohexyl)-(thiolan-3-yl)methanamine?
The InChIKey is WERUPBQCBDDWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NS/c1-9-3-4-11(7-10(9)2)13(14)12-5-6-15-8-12/h9-13H,3-8,14H2,1-2H3.
What are the key properties of (3,4-dimethylcyclohexyl)-(thiolan-3-yl)methanamine?
(3,4-dimethylcyclohexyl)-(thiolan-3-yl)methanamine has a molecular weight of 227.42 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylcyclohexyl)-(thiolan-3-yl)methanamine is sourced from PubChem (CID 105154564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).